2-(4-propanoylphenoxy)-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 491036
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(NCC(Oc1cnccc1)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H22N2O4/c1-3-18(22)15-6-8-16(9-7-15)24-13-19(23)21-11-14(2)25-17-5-4-10-20-12-17/h4-10,12,14H,3,11,13H2,1-2H3,(H,21,23)
• InChIKey: PLYMKVPSGHRFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(4-propionylphenoxy)-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Log P: 1.8114269
• 摩尔折射率: 93.1685 cm^3
• 极化性: 36.378407 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.645713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7436051
• LogD (pH = 7.4): 1.8104855

Provided by Chembridge

• Log P: 2.63
• LOG S: -3.95
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1